ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate

C14H16FN3O2 — CID 103105470

IUPACethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
SMILESCCCn1nnc(C(=O)OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-3-9-18-13(10-5-7-11(15)8-6-10)12(16-17-18)14(19)20-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyCZWVIUKNAZPNKJ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.67
Rot. Bonds5

About ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate

ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate (PubChem CID 103105470) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
PubChem CID103105470
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
SMILESCCCn1nnc(C(=O)OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-3-9-18-13(10-5-7-11(15)8-6-10)12(16-17-18)14(19)20-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyCZWVIUKNAZPNKJ-UHFFFAOYSA-N
XLogP2.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate (CID 103105470) is ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate is CCCn1nnc(C(=O)OCC)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate?
The InChIKey is CZWVIUKNAZPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-9-18-13(10-5-7-11(15)8-6-10)12(16-17-18)14(19)20-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate?
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate is sourced from PubChem (CID 103105470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).